7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C18H14Cl3N5O3S — CID 90437024

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(Cc3cscn3)C2=O)c1Cl
InChIInChI=1S/C18H14Cl3N5O3S/c1-28-11-3-12(29-2)14(20)15(13(11)19)25-5-9-4-22-17(21)24-16(9)26(18(25)27)6-10-7-30-8-23-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyTXTGEEIHQZNVCT-UHFFFAOYSA-N
MW486.77 g/mol
LogP5.06
Rot. Bonds5

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 90437024) has the molecular formula C18H14Cl3N5O3S and a molecular weight of 486.77 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID90437024
Molecular FormulaC18H14Cl3N5O3S
Molecular Weight486.77 g/mol
Exact Mass484.99
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(Cc3cscn3)C2=O)c1Cl
InChIInChI=1S/C18H14Cl3N5O3S/c1-28-11-3-12(29-2)14(20)15(13(11)19)25-5-9-4-22-17(21)24-16(9)26(18(25)27)6-10-7-30-8-23-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyTXTGEEIHQZNVCT-UHFFFAOYSA-N
XLogP5.06
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 90437024) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(Cc3cscn3)C2=O)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is TXTGEEIHQZNVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N5O3S/c1-28-11-3-12(29-2)14(20)15(13(11)19)25-5-9-4-22-17(21)24-16(9)26(18(25)27)6-10-7-30-8-23-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 486.77 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1,3-thiazol-4-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 90437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).